17-(4,5-dimethylhex-2-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 36e003d1-7d1e-4324-8475-bbcb7fdfaaea |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids |
| IUPAC Name | 17-(4,5-dimethylhex-2-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O/c1-17(2)18(3)15-19(4)23-9-10-24-22-8-7-20-16-21(28)11-13-26(20,5)25(22)12-14-27(23,24)6/h7-8,15,17-18,21,23-25,28H,9-14,16H2,1-6H3 |
| InChI Key | MHKXFCXWYUDLAD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O |
| Molecular Weight | 382.60 g/mol |
| Exact Mass | 382.323565959 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 7.08 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 17-(4,5-dimethylhex-2-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/442358c0-7fe9-11ee-839b-47a490eb4d5c.jpg "2D Structure of 17-(4,5-dimethylhex-2-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7047 | 70.47% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4902 | 49.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3866 | 38.66% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8464 | 84.64% |
| P-glycoprotein inhibitior | - | 0.4483 | 44.83% |
| P-glycoprotein substrate | - | 0.5473 | 54.73% |
| CYP3A4 substrate | + | 0.6496 | 64.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7337 | 73.37% |
| CYP3A4 inhibition | - | 0.8916 | 89.16% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9478 | 94.78% |
| CYP1A2 inhibition | - | 0.9140 | 91.40% |
| CYP2C8 inhibition | - | 0.6910 | 69.10% |
| CYP inhibitory promiscuity | - | 0.7895 | 78.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5233 | 52.33% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9760 | 97.60% |
| Skin irritation | + | 0.6637 | 66.37% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8405 | 84.05% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5842 | 58.42% |
| skin sensitisation | + | 0.6508 | 65.08% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6820 | 68.20% |
| Acute Oral Toxicity (c) | I | 0.5416 | 54.16% |
| Estrogen receptor binding | + | 0.8176 | 81.76% |
| Androgen receptor binding | + | 0.5544 | 55.44% |
| Thyroid receptor binding | + | 0.7984 | 79.84% |
| Glucocorticoid receptor binding | + | 0.7596 | 75.96% |
| Aromatase binding | - | 0.4913 | 49.13% |
| PPAR gamma | - | 0.5935 | 59.35% |
| Honey bee toxicity | - | 0.8279 | 82.79% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9865 | 98.65% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.39% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.57% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.98% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.24% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.89% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.26% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.91% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.78% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.62% | 85.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.07% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.18% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.66% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.43% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.71% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 3283569 |
| LOTUS | LTS0224674 |
| wikiData | Q105163850 |